3-({4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 420725
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCN(Cc2cc(O)ccc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H29N3O2/c27-22-5-1-3-18(15-22)17-25-11-13-26(14-12-25)23(28)20-8-6-19(7-9-20)21-4-2-10-24-16-21/h1,3,5-9,15,21,24,27H,2,4,10-14,16-17H2
• InChIKey: AHUACIWHRISORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}methyl)phenol
• 别名: 3-{[4-(4-piperidin-3-ylbenzoyl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.314492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3645447
• LogD (pH = 7.4): 0.2595383
• Log P: 1.8462948
• 摩尔折射率: 112.9174 cm^3
• 极化性: 43.293354 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.65
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4